Phenothrin_RS_CONF36_octanol

Title:	Phenothrin_RS_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416940
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF36_octanol
O	-1.995615	1.135172	-0.234512
O	-1.629429	1.178200	1.964991
O	3.030690	0.866641	-0.277610
C	-3.422575	-1.545147	0.369679
C	-2.091609	-1.800552	-0.257960
C	-2.192005	-0.884912	0.967680
C	-4.008683	-2.659599	1.204004
C	-4.481540	-0.733492	-0.335091
C	-1.742279	-1.336702	-1.618649
C	-1.917501	0.562315	0.964034
C	-0.601838	-1.614073	-2.258382
C	-0.370358	-1.140420	-3.661177
C	0.532077	-2.390147	-1.660682
C	-1.619792	2.500459	-0.353903
C	-0.134161	2.708028	-0.227909
C	0.760216	1.653353	-0.348014
C	0.349049	3.995639	-0.010784
C	2.120297	1.883525	-0.184499
C	1.712076	4.219166	0.094170
C	2.609158	3.162234	0.026487
C	2.860735	-0.297731	0.415172
C	3.610536	-1.380291	-0.030916
C	2.034251	-0.427057	1.526490
C	3.521035	-2.596935	0.626068
C	1.949466	-1.656262	2.167762
C	2.684422	-2.746381	1.724578
H	-1.651145	-2.755804	0.009600
H	-1.859077	-1.332885	1.896965
H	-4.581833	-3.345692	0.576750
H	-4.681836	-2.267324	1.969152
H	-3.235165	-3.240982	1.707652
H	-4.098318	0.080073	-0.945264
H	-5.169791	-0.299283	0.393099
H	-5.067225	-1.383141	-0.989231
H	-2.490569	-0.764408	-2.155762
H	-0.112324	-1.970393	-4.324587
H	0.471077	-0.442758	-3.700294
H	-1.242698	-0.635679	-4.076893
H	0.572012	-3.403514	-2.070638
H	0.478932	-2.472391	-0.575867
H	1.486644	-1.922869	-1.909253
H	-2.153118	3.120107	0.370695
H	-1.960781	2.794910	-1.347357
H	0.412862	0.647866	-0.554930
H	-0.342557	4.824519	0.081039
H	2.082413	5.222708	0.257548
H	3.672714	3.327949	0.141310
H	4.256572	-1.267293	-0.892660
H	1.454885	0.405906	1.902557
H	4.107298	-3.434313	0.269852
H	1.301661	-1.752424	3.029933
H	2.610634	-3.699133	2.231652

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.421093
O1	C10	1.330706
O2	C10	1.210047
O3	C18	1.368042
O3	C21	1.365501
C4	C7	1.510505
C4	C6	1.519150
C4	C5	1.493530
C4	C8	1.508937
C5	H27	1.085405
C5	C9	1.479413
C5	C6	1.533189
C6	H28	1.084016
C6	C10	1.473035
C7	H31	1.090870
C7	H30	1.092001
C7	H29	1.092095
C8	H32	1.086765
C8	H33	1.092011
C8	H34	1.092232
C9	H35	1.084412
C9	C11	1.336712
C11	C12	1.498587
C11	C13	1.498432
C12	H36	1.093412
C12	H38	1.090211
C12	H37	1.093744
C13	H41	1.091483
C13	H40	1.089225
C13	H39	1.093879
C14	C15	1.505343
C14	H43	1.090837
C14	H42	1.092448
C15	C16	1.388047
C15	C17	1.392328
C16	C18	1.389078
C16	H44	1.083731
C17	C19	1.385216
C17	H45	1.083417
C18	C20	1.385134
C19	H46	1.082099
C19	C20	1.387963
C20	H47	1.082496
C21	C23	1.390981
C21	C22	1.390371
C22	H48	1.082928
C22	C24	1.385590
C23	H49	1.082090
C23	C25	1.389015
C24	H50	1.082495
C24	C26	1.388877
C25	H51	1.082699
C25	C26	1.387419
C26	H52	1.081806

Solvation input


CPCM Dielectric	-0.02531595Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86375346	Eh
Nuclear Repulsion	2403.93717156	Eh
Electronic Energy	-3521.80092502	Eh
One Electron Energy	-6297.48634180	Eh
Two Electron Energy	2775.68541678	Eh
Potential Energy	-2230.67122860	Eh
Kinetic Energy	1112.80747514	Eh
Virial Ratio	2.00454371
Dispersion correction	-0.030611949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.81507	14.08131	-0.73375
y	-15.24280	14.72469	-0.51811
z	-8.43244	7.50016	-0.93228
μ [Debye]			3.29060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86375346	Eh
Final Single Point Energy	-1117.89436541
CPCM Dielectric	-0.02531595	Eh
Nuclear Repulsion	2403.93717156	Eh
Dispersion correction	-0.030611949	Eh

Report data

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